GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-4-pre_minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472382 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C10H22MnNO2P2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C16 | 1.830434 |
| P1 | Mn13 | 2.191285 |
| P1 | C27 | 1.834106 |
| P1 | C5 | 1.852227 |
| N2 | C4 | 1.474968 |
| N2 | Mn13 | 2.194822 |
| N2 | H29 | 1.022140 |
| N2 | C3 | 1.474907 |
| C3 | H20 | 1.105246 |
| C3 | C8 | 1.526157 |
| C3 | H21 | 1.100712 |
| C4 | H23 | 1.105217 |
| C4 | H24 | 1.100725 |
| C4 | C5 | 1.526028 |
| C5 | H7 | 1.102094 |
| C5 | H6 | 1.102573 |
| C8 | H22 | 1.102565 |
| C8 | P10 | 1.852105 |
| C8 | H9 | 1.102090 |
| P10 | C18 | 1.830348 |
| P10 | C25 | 1.834049 |
| P10 | Mn13 | 2.191170 |
| C11 | O12 | 1.158753 |
| C11 | Mn13 | 1.754562 |
| Mn13 | C14 | 1.766039 |
| Mn13 | H30 | 1.623163 |
| C14 | O15 | 1.164723 |
| C16 | H34 | 1.100160 |
| C16 | H33 | 1.099561 |
| C16 | H17 | 1.100791 |
| C18 | H38 | 1.100777 |
| C18 | H19 | 1.099570 |
| C18 | H37 | 1.100168 |
| C25 | H26 | 1.101218 |
| C25 | H35 | 1.099315 |
| C25 | H36 | 1.100074 |
| C27 | H28 | 1.099313 |
| C27 | H31 | 1.101226 |
| C27 | H32 | 1.100071 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2431.30442873 | Eh |
| Nuclear Repulsion | 1999.51240796 | Eh |
| Electronic Energy | -4430.81683670 | Eh |
| One Electron Energy | -7327.12805293 | Eh |
| Two Electron Energy | 2896.31121623 | Eh |
| Potential Energy | -4852.41469985 | Eh |
| Kinetic Energy | 2421.11027112 | Eh |
| Virial Ratio | 2.00421053 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.02608 | -0.02599 | 0.00008 |
| y | -14.86337 | 12.80304 | -2.06033 |
| z | -4.05421 | 3.20320 | -0.85100 |
| μ [Debye] | 5.66609 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2431.30442873 | Eh |
| Dispersion correction | -0.05131525 | Eh |
| Final Single Point Energy | -2431.35844091 | Eh |
| Nuclear Repulsion | 1999.51240796 | Eh |
| Zero point vibrational energy | 0.3115165 | Eh |
| Total enthalpy | -2431.0254255 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0309018 | Eh |
| Rotational entropy | 0.01569375 | Eh |
| Translational entropy | 0.02045142 | Eh |
| Final entropy | 0.06704697 | Eh |
| Final Gibbs free energy | -2431.09247246 | Eh |
Report data
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